7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C29H34N6 — CID 162664454

IUPAC7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCN(CC[C@H](c1ccccc1)c1cc(N)nc2n[nH]nc12)C12CCC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C29H34N6/c1-35(29-16-13-28(14-17-29,15-18-29)22-10-6-3-7-11-22)19-12-23(21-8-4-2-5-9-21)24-20-25(30)31-27-26(24)32-34-33-27/h2-11,20,23H,12-19H2,1H3,(H3,30,31,32,33,34)/t23-,28?,29?/m1/s1
InChIKeyMIFXHOUDDLZGRL-XPCYEKABSA-N
MW466.63 g/mol
LogP5.43
Rot. Bonds7

About 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 162664454) has the molecular formula C29H34N6 and a molecular weight of 466.63 g/mol. Its IUPAC name is 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID162664454
Molecular FormulaC29H34N6
Molecular Weight466.63 g/mol
Exact Mass466.28
IUPAC Name7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCN(CC[C@H](c1ccccc1)c1cc(N)nc2n[nH]nc12)C12CCC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C29H34N6/c1-35(29-16-13-28(14-17-29,15-18-29)22-10-6-3-7-11-22)19-12-23(21-8-4-2-5-9-21)24-20-25(30)31-27-26(24)32-34-33-27/h2-11,20,23H,12-19H2,1H3,(H3,30,31,32,33,34)/t23-,28?,29?/m1/s1
InChIKeyMIFXHOUDDLZGRL-XPCYEKABSA-N
XLogP5.43
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

L-158809
CID 183134
7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 145371765
7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702630
Mpo-IN-4
CID 126650041
7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702628
5,7-dimethyl-2-propyl-3-[[9-(2H-tetrazol-5-yl)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]imidazo[4,5-b]pyridine
CID 10004498
2-butyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076145
5,7-dimethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076146
2-ethyl-5,7-dimethyl-3-[[4-[5-propyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 44372744
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-methyl-[phenyl-(1H-tetrazol-5-yl)-methyl]-amine
CID 10004013
2-ethyl-5,7-dimethyl-3-[[4-[(Z)-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 10550859

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 162664454) is 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is CN(CC[C@H](c1ccccc1)c1cc(N)nc2n[nH]nc12)C12CCC(c3ccccc3)(CC1)CC2.
What is the InChIKey of 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is MIFXHOUDDLZGRL-XPCYEKABSA-N. The full InChI is InChI=1S/C29H34N6/c1-35(29-16-13-28(14-17-29,15-18-29)22-10-6-3-7-11-22)19-12-23(21-8-4-2-5-9-21)24-20-25(30)31-27-26(24)32-34-33-27/h2-11,20,23H,12-19H2,1H3,(H3,30,31,32,33,34)/t23-,28?,29?/m1/s1.
What are the key properties of 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 466.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 162664454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).